[ghemical-devel] hello

[Maria Pinjanainen]

Hi!
I am trying to find new good programs for chemists 
here in Åbo Akademi.  :-)
Ghemical looks very fine and is user-friendly too.
I have compiled it into Debian Sarge and I have found one problem. 
When we are using MPQC Ghemical is writing temporaryfile into /tmp/xxxx.
If something happens and another user logs into machine and tries to use 
Ghemical and MPQC she/he have no permission to write that file....
So, my idea is to modify a bit a string in eng1_qm_mpqc.cpp, but how? 
Of cource there is a line 110 in libghemical-1.90's src, where is possible to 
tell about the temp file... Fast way is to use straight users home, but that 
is not best solution, I think.

I am interesting to use Ghemical in amd64, too, but perhaps need to wait a bit 
if wants to use MOPAC.... 

My plans are find how to give users an easy way export/import jobs, when 
she/he can use a "supermachine" for bigger jobs.

-m-